[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate

C23H12ClF3O4 — CID 16546836

IUPAC[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
SMILESCc1oc2cc(OC(=O)c3c(F)cccc3F)ccc2c(=O)c1-c1c(F)cccc1Cl
InChIInChI=1S/C23H12ClF3O4/c1-11-19(20-14(24)4-2-5-15(20)25)22(28)13-9-8-12(10-18(13)30-11)31-23(29)21-16(26)6-3-7-17(21)27/h2-10H,1H3
InChIKeyMWDYUOAOXBUUBU-UHFFFAOYSA-N
MW444.79 g/mol
LogP6.06
Rot. Bonds3

About [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate

[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate (PubChem CID 16546836) has the molecular formula C23H12ClF3O4 and a molecular weight of 444.79 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
PubChem CID16546836
Molecular FormulaC23H12ClF3O4
Molecular Weight444.79 g/mol
Exact Mass444.04
IUPAC Name[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
SMILESCc1oc2cc(OC(=O)c3c(F)cccc3F)ccc2c(=O)c1-c1c(F)cccc1Cl
InChIInChI=1S/C23H12ClF3O4/c1-11-19(20-14(24)4-2-5-15(20)25)22(28)13-9-8-12(10-18(13)30-11)31-23(29)21-16(26)6-3-7-17(21)27/h2-10H,1H3
InChIKeyMWDYUOAOXBUUBU-UHFFFAOYSA-N
XLogP6.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 16605005
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 7613115
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
3-(2-chloro-6-fluorophenyl)-2-methyl-7-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]chromen-4-one
CID 2387610
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2108311
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate
CID 2391271
(2-methyl-4-oxo-3-phenylchromen-7-yl) N-(3,4-dichlorophenyl)carbamate
CID 3970988
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate (CID 16546836) is [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate is Cc1oc2cc(OC(=O)c3c(F)cccc3F)ccc2c(=O)c1-c1c(F)cccc1Cl.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate?
The InChIKey is MWDYUOAOXBUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF3O4/c1-11-19(20-14(24)4-2-5-15(20)25)22(28)13-9-8-12(10-18(13)30-11)31-23(29)21-16(26)6-3-7-17(21)27/h2-10H,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate?
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate has a molecular weight of 444.79 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate is sourced from PubChem (CID 16546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).